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{
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"results": [
{
"id": "mp-18928",
"created_at": "2022-09-04T14:45:10.514416Z",
"structure_string": "Mn8 Si4 O16\n1.0\n4.948533 0.000000 -0.000007\n0.000000 6.340876 0.000001\n-0.000015 0.000001 10.758265\nMn Si O\n8 4 16\ndirect\n0.988870 0.249998 0.279922 Mn\n0.011147 0.750000 0.720067 Mn\n0.000007 0.500005 0.999999 Mn\n0.000004 0.999999 0.000003 Mn\n0.488862 0.750000 0.220050 Mn\n0.511155 0.250000 0.779960 Mn\n0.499996 0.499999 0.500000 Mn\n0.499985 0.999995 0.500005 Mn\n0.927063 0.750000 0.404006 Si\n0.427069 0.250000 0.095989 Si\n0.072934 0.250000 0.595993 Si\n0.572929 0.750000 0.904011 Si\n0.710560 0.750000 0.046632 O\n0.210579 0.250000 0.453372 O\n0.289437 0.250000 0.953367 O\n0.789418 0.750000 0.546627 O\n0.241829 0.750000 0.906274 O\n0.741839 0.250000 0.593720 O\n0.758169 0.250000 0.093726 O\n0.258158 0.750000 0.406279 O\n0.213154 0.458450 0.663445 O\n0.713141 0.541541 0.836548 O\n0.786844 0.958450 0.336555 O\n0.286856 0.041541 0.163452 O\n0.786844 0.541550 0.336555 O\n0.286856 0.458459 0.163452 O\n0.213154 0.041550 0.663445 O\n0.713141 0.958459 0.836548 O\n",
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],
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"volume": 337.57320640171525,
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"formula_full": "Mn8 Si4 O16",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:48.801000Z",
"spacegroup": 62
},
{
"id": "mp-1042139",
"created_at": "2022-09-04T14:39:23.981855Z",
"structure_string": "Cr1 W2 O8\n1.0\n5.052241 0.000000 0.000000\n-1.333429 4.975878 0.000000\n-0.249101 -2.306985 6.536196\nCr W O\n1 2 8\ndirect\n0.500000 0.000000 0.000000 Cr\n0.240373 0.521022 0.177249 W\n0.759627 0.478978 0.822751 W\n0.177511 0.709671 0.415940 O\n0.376234 0.244283 0.227696 O\n0.132607 0.711716 0.966588 O\n0.412310 0.226777 0.850844 O\n0.623766 0.755717 0.772304 O\n0.822489 0.290329 0.584060 O\n0.867393 0.288284 0.033412 O\n0.587690 0.773223 0.149156 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Cr",
"W",
"O"
],
"chemical_system": "Cr-O-W",
"density": 5.5346508760789135,
"density_atomic": 0.06694433560640317,
"volume": 164.31561984084968,
"volume_molar": 8.995743561347686,
"formula_full": "Cr1 W2 O8",
"formula_reduced": "Cr(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -96.9599923,
"energy_per_atom": -8.814544754545453,
"energy_above_hull": null,
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"energy_uncorrected": -80.5889923,
"band_gap": 1.1247,
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"is_magnetic": true,
"total_magnetization": 1.9980514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.832000Z",
"spacegroup": 2
},
{
"id": "mp-1228654",
"created_at": "2022-09-04T14:43:47.431232Z",
"structure_string": "Ba4 Sm2 Nb8 Fe2 O30\n1.0\n12.609426 0.000000 0.000000\n0.000000 4.077017 0.000000\n0.000000 0.047531 12.713294\nBa Sm Nb Fe O\n4 2 8 2 30\ndirect\n0.091117 0.355741 0.321201 Ba\n0.426847 0.355647 0.672164 Ba\n0.573153 0.355647 0.172164 Ba\n0.908883 0.355741 0.821201 Ba\n0.738134 0.373508 0.522386 Sm\n0.261866 0.373508 0.022386 Sm\n0.249750 0.871490 0.496214 Nb\n0.750250 0.871490 0.996214 Nb\n0.463936 0.869727 0.921884 Nb\n0.040570 0.867182 0.076750 Nb\n0.959430 0.867182 0.576750 Nb\n0.536064 0.869727 0.421884 Nb\n0.178331 0.863526 0.789226 Nb\n0.821669 0.863526 0.289226 Nb\n0.326647 0.842563 0.213298 Fe\n0.673353 0.842563 0.713298 Fe\n0.588821 0.821787 0.011089 O\n0.908228 0.817862 0.991281 O\n0.091772 0.817862 0.491281 O\n0.411179 0.821787 0.511089 O\n0.178563 0.815578 0.141950 O\n0.319782 0.804488 0.853467 O\n0.680218 0.804488 0.353467 O\n0.821437 0.815578 0.641950 O\n0.245617 0.828097 0.345380 O\n0.254581 0.816916 0.656038 O\n0.745419 0.816916 0.156038 O\n0.754383 0.828097 0.845380 O\n0.968226 0.829562 0.219237 O\n0.527546 0.843089 0.781544 O\n0.472454 0.843089 0.281544 O\n0.031774 0.829562 0.719237 O\n0.826123 0.321503 0.300373 O\n0.675105 0.334390 0.689115 O\n0.324895 0.334390 0.189115 O\n0.173877 0.321503 0.800373 O\n0.252022 0.327872 0.500536 O\n0.747978 0.327872 0.000536 O\n0.368482 0.836618 0.053558 O\n0.122591 0.809397 0.939390 O\n0.877409 0.809397 0.439390 O\n0.631518 0.836618 0.553558 O\n0.554142 0.334582 0.428952 O\n0.948707 0.329177 0.574966 O\n0.051293 0.329177 0.074966 O\n0.445858 0.334582 0.928952 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nb-O-Sm",
"density": 5.551302294088025,
"density_atomic": 0.07038204828981659,
"volume": 653.5757500347661,
"volume_molar": 8.55635905224334,
"formula_full": "Ba4 Sm2 Nb8 Fe2 O30",
"formula_reduced": "Ba2SmNb4FeO15",
"formula_anonymous": "ABC2D4E15",
"energy": -405.47297711,
"energy_per_atom": -8.814629937173914,
"energy_above_hull": null,
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"energy_uncorrected": -380.35097711,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.966000Z",
"spacegroup": 7
},
{
"id": "mp-1210673",
"created_at": "2022-09-04T14:48:28.462837Z",
"structure_string": "Mn6 Mo6 P7\n1.0\n4.692320 -8.127337 0.000000\n4.692320 8.127337 0.000000\n0.000000 0.000000 3.309572\nMn Mo P\n6 6 7\ndirect\n0.808666 0.794972 0.500000 Mn\n0.986306 0.191334 0.500000 Mn\n0.205028 0.013694 0.500000 Mn\n0.741332 0.982909 0.000000 Mn\n0.241577 0.258668 0.000000 Mn\n0.017091 0.758423 0.000000 Mn\n0.490687 0.622416 0.000000 Mo\n0.131729 0.509313 0.000000 Mo\n0.377584 0.868271 0.000000 Mo\n0.858068 0.492619 0.500000 Mo\n0.634551 0.141932 0.500000 Mo\n0.507381 0.365449 0.500000 Mo\n0.720178 0.570123 0.000000 P\n0.849945 0.279822 0.000000 P\n0.429877 0.150055 0.000000 P\n0.560910 0.841031 0.500000 P\n0.280121 0.439090 0.500000 P\n0.158969 0.719879 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"P"
],
"chemical_system": "Mn-Mo-P",
"density": 7.38137010675822,
"density_atomic": 0.07526895415797002,
"volume": 252.42811212872607,
"volume_molar": 8.00082959484343,
"formula_full": "Mn6 Mo6 P7",
"formula_reduced": "Mn6Mo6P7",
"formula_anonymous": "A6B6C7",
"energy": -167.48101207000002,
"energy_per_atom": -8.814790108947369,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.330000Z",
"spacegroup": 174
},
{
"id": "mp-1105580",
"created_at": "2022-09-04T14:47:24.357767Z",
"structure_string": "U4 Si10 Os6\n1.0\n5.880944 5.592904 0.000000\n-5.880944 5.592904 0.000000\n0.000000 2.812892 5.032469\nU Si Os\n4 10 6\ndirect\n0.868531 0.595207 0.760942 U\n0.404793 0.131469 0.739058 U\n0.131469 0.404793 0.239058 U\n0.595207 0.868531 0.260942 U\n0.063242 0.262746 0.836264 Si\n0.737254 0.936758 0.663736 Si\n0.936758 0.737254 0.163736 Si\n0.262746 0.063242 0.336264 Si\n0.204462 0.795538 0.750000 Si\n0.795538 0.204462 0.250000 Si\n0.515962 0.484038 0.750000 Si\n0.484038 0.515962 0.250000 Si\n0.776352 0.223648 0.750000 Si\n0.223648 0.776352 0.250000 Si\n0.253399 0.543442 0.637148 Os\n0.456558 0.746601 0.862852 Os\n0.746601 0.456558 0.362852 Os\n0.543442 0.253399 0.137148 Os\n0.999591 0.000409 0.750000 Os\n0.000409 0.999591 0.250000 Os\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Si",
"Os"
],
"chemical_system": "Os-Si-U",
"density": 11.909634676040636,
"density_atomic": 0.06041356759680544,
"volume": 331.05146402672574,
"volume_molar": 9.968192575865094,
"formula_full": "U4 Si10 Os6",
"formula_reduced": "U2Si5Os3",
"formula_anonymous": "A2B3C5",
"energy": -176.29765082,
"energy_per_atom": -8.814882541,
"energy_above_hull": null,
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"energy_uncorrected": -177.00765082,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.177000Z",
"spacegroup": 15
},
{
"id": "mp-865568",
"created_at": "2022-09-04T14:45:06.415334Z",
"structure_string": "Th1 Sc1 Tc2\n1.0\n0.000000 3.382778 3.382778\n3.382778 0.000000 3.382778\n3.382778 3.382778 0.000000\nTh Sc Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
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"elements": [
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"Sc",
"Tc"
],
"chemical_system": "Sc-Tc-Th",
"density": 10.145050549669755,
"density_atomic": 0.05166655481058836,
"volume": 77.41952244859675,
"volume_molar": 11.655781543935737,
"formula_full": "Th1 Sc1 Tc2",
"formula_reduced": "ThScTc2",
"formula_anonymous": "ABC2",
"energy": -35.25978148,
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"band_gap": 0.0,
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"total_magnetization": 0.0005975,
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"updated_at": "2021-11-28T01:36:52.511000Z",
"spacegroup": 225
},
{
"id": "mp-705665",
"created_at": "2022-09-04T14:40:18.716176Z",
"structure_string": "Nd4 Mo31 O56\n1.0\n11.736151 -0.315887 11.630526\n5.076892 8.052766 5.042917\n-0.817965 -0.145517 12.441995\nNd Mo O\n4 31 56\ndirect\n0.300895 0.980474 0.495029 Nd\n0.553775 0.473525 0.988923 Nd\n0.798761 0.980706 0.507748 Nd\n0.032918 0.443404 0.014454 Nd\n0.007200 0.010745 0.141162 Mo\n0.024788 0.117357 0.372431 Mo\n0.250682 0.246745 0.147555 Mo\n0.141318 0.621763 0.132206 Mo\n0.015207 0.229667 0.871428 Mo\n0.502353 0.008284 0.143779 Mo\n0.001980 0.599784 0.651783 Mo\n0.255661 0.373597 0.375272 Mo\n0.155499 0.739139 0.353767 Mo\n0.256074 0.333510 0.644800 Mo\n0.526469 0.119769 0.371246 Mo\n0.130220 0.735902 0.628075 Mo\n0.410100 0.505767 0.348769 Mo\n0.385993 0.865442 0.133611 Mo\n0.400503 0.099059 0.856626 Mo\n0.390453 0.459167 0.635569 Mo\n0.756251 0.258247 0.140372 Mo\n0.151552 0.834100 0.855578 Mo\n0.510462 0.238136 0.875189 Mo\n0.506360 0.599281 0.642144 Mo\n0.277896 0.958332 0.869353 Mo\n0.765367 0.368895 0.368925 Mo\n0.656928 0.742374 0.337189 Mo\n0.754731 0.333167 0.644689 Mo\n0.635115 0.740684 0.621478 Mo\n0.898406 0.510026 0.357741 Mo\n0.883323 0.874824 0.129994 Mo\n0.905348 0.094660 0.851822 Mo\n0.893641 0.457177 0.632339 Mo\n0.649723 0.817068 0.869576 Mo\n0.769797 0.963479 0.874468 Mo\n0.082344 0.166118 0.990991 O\n0.221444 0.276625 -0.000064 O\n0.207412 0.075556 0.242369 O\n0.079922 0.457962 0.248910 O\n0.316574 0.392904 0.034152 O\n0.075496 0.426103 0.532398 O\n0.303709 0.188842 0.289742 O\n0.188182 0.813069 0.000796 O\n0.201205 0.015549 0.747204 O\n0.208129 0.561689 0.255479 O\n0.059128 0.409626 0.786795 O\n0.072918 0.954558 0.260933 O\n0.328186 0.179927 0.494049 O\n0.578191 0.161685 0.001806 O\n0.435677 0.343289 0.267819 O\n0.098894 0.892990 0.482910 O\n0.336825 0.125215 0.747584 O\n0.353624 0.677386 0.206587 O\n0.194929 0.518778 0.748337 O\n0.733447 0.276763 0.991371 O\n0.438397 0.312835 0.498832 O\n0.091022 0.908817 0.718266 O\n0.067498 0.693905 0.006412 O\n0.711158 0.081129 0.242922 O\n0.320941 0.650258 0.502709 O\n0.576668 0.461359 0.218091 O\n0.453557 0.257273 0.754686 O\n0.416175 0.868306 0.262119 O\n0.333186 0.632271 0.745771 O\n0.844955 0.376276 0.021370 O\n0.571189 0.432617 0.532188 O\n0.808575 0.188716 0.282146 O\n0.476932 0.776449 0.496635 O\n0.680772 0.827061 0.992662 O\n0.697348 0.003671 0.755346 O\n0.744969 0.564028 0.232231 O\n0.556225 0.418799 0.787421 O\n0.572526 0.960412 0.257640 O\n0.827840 0.171833 0.502233 O\n0.466101 0.755781 0.745972 O\n0.955146 0.329990 0.249943 O\n0.609695 0.887377 0.469263 O\n0.345714 0.938573 0.979090 O\n0.826347 0.133341 0.758039 O\n0.851844 0.687228 0.207674 O\n0.698500 0.517756 0.746400 O\n0.935861 0.311292 0.501938 O\n0.591604 0.906297 0.728634 O\n0.562816 0.693864 0.986079 O\n0.820307 0.661282 0.510656 O\n0.964315 0.251544 0.750175 O\n0.945095 0.844118 0.248658 O\n0.831992 0.623171 0.754440 O\n0.972633 0.770548 0.509407 O\n0.959779 0.754509 0.754540 O\n0.848736 0.936954 0.977875 O\n",
"nsites": 91,
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"elements": [
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"Mo",
"O"
],
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"density": 5.7974374990481286,
"density_atomic": 0.07144206100432725,
"volume": 1273.7594453565405,
"volume_molar": 8.429405136611665,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -802.1804370599999,
"energy_per_atom": -8.815169638021978,
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"updated_at": "2021-11-28T01:34:52.008000Z",
"spacegroup": 1
},
{
"id": "mp-20656",
"created_at": "2022-09-04T14:41:36.005052Z",
"structure_string": "Dy1 Mn12\n1.0\n-4.137593 4.137593 2.348672\n4.137593 -4.137593 2.348672\n4.137593 4.137593 -2.348672\nDy Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Dy\n0.270507 0.500000 0.770507 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.634896 0.000000 0.634896 Mn\n0.000000 0.365104 0.365104 Mn\n0.000000 0.634896 0.634896 Mn\n0.365104 0.000000 0.365104 Mn\n0.729493 0.500000 0.229493 Mn\n0.500000 0.270507 0.770507 Mn\n0.500000 0.729493 0.229493 Mn\n",
"nsites": 13,
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"elements": [
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"volume": 160.83401311827225,
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"formula_full": "Dy1 Mn12",
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"updated_at": "2021-11-28T01:35:32.413000Z",
"spacegroup": 139
},
{
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}